ERROR on proc 0: Substitution for illegal variable NSTEPS (../input.cpp:651) #3021
Unanswered
SHANG-Ming-Hui
asked this question in
Q&A
Replies: 2 comments 9 replies
-
The error is caused by the LAMMPS script and should be not related to DeePMD-kit. |
Beta Was this translation helpful? Give feedback.
8 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
Dear all,
Can you kindly give me some guidence for addressing the error encountered during the model_devi step ?
The error message is ** ERROR on proc 0: Substitution for illegal variable NSTEPS (../input.cpp:651)
Last command: run ${NSTEPS} upto **.
The number of processes in a task is the number of times this error appeares.
My environment: deepmd-kit-2.2.4-gpu version coupled with LAMMPS-stable_2Aug2023
DP-GEN-0.10.4 and dpdata-0.2.4 were both installed.
Model can be trained using the "dpgen run" flow. While the "model_devi" could not be performed due to the error raised as bellow:
ERROR on proc 0: Substitution for illegal variable NSTEPS (../input.cpp:651)
Last command: run ${NSTEPS} upto
The corresponding log file was attached.
The parameter.json for model_devi step is set as:
The machine.json for model_devi step is set as:
"machine": {
"context_type": "local",
"batch_type": "slurm",
"local_root": "./",
"remote_root": "xxxxxxxxxxxxxxxxxxxxxx(path)/gputrain-2/tmp/md",
"_comment": "that's all"
},
"resources": {
"number_node": 1,
"cpu_per_node": 48,
"gpu_per_node": 4,
"queue_name": "gpu",
"strategy":{"if_cuda_multi_devices":true},
"custom_flags": [
"#SBATCH -J LMP",
"#SBATCH -N 1",
"#SBATCH --ntasks-per-node=4",
"#SBATCH --ntasks-per-socket=2",
"#SBATCH --cpus-per-task=10",
"#SBATCH -t 24:00:00",
"#SBATCH --mem=32G"
],
"source_list": [
"/public/home/smh/software/lmp.env"
],
"module_list": [],
"_time_limit": "",
"group_size": 5
},
"command": "mpirun -np 4 ~/software/lammps-stable_2Aug2023/bin/lmp_mpi -sf gpu -pk gpu 1 tpa 8"
Best wishes
12/1, 2023
model_devi.log
Beta Was this translation helpful? Give feedback.
All reactions